25248 <common-name>Sarsaparilloside</common-name> <description nil="true"/> <cas>24333-07-1</cas> <pubchem-id nil="true"/> <chemical-formula>C57H96O28</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-25T21:31:31Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:50Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C57H96O28</moldb-formula> <moldb-inchi>InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3</moldb-inchi> <moldb-inchikey>SUHZCFHVHYUSEP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1229.3553</moldb-average-mass> <moldb-mono-mass type="decimal">1228.608812488</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM024143</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>445.4400000000001</moldb-polar-surface-area> <moldb-refractivity>283.44879999999995</moldb-refractivity> <moldb-polarizability>129.81594915649086</moldb-polarizability> <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count> <moldb-acceptor-count>28</moldb-acceptor-count> <moldb-donor-count>17</moldb-donor-count> <moldb-pka-strongest-acidic>11.462868857514957</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6786130721333814</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>10</moldb-number-of-rings> <moldb-alogps-logp>-0.95</moldb-alogps-logp> <moldb-alogps-logs>-2.70</moldb-alogps-logs> <moldb-alogps-solubility>2.43e+00 g/l</moldb-alogps-solubility> </compound>